Sulfameter (Predicted)

Basic Info

FADB-China IDP2135
Molecular NameSulfameter
Basis for prediction Sulfadiazine
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7438
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8571
Similarity (based on MCS)0.8947
2D StructureNo image
SMILESCOc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.7104
Human Intestinal AbsorptionHIA+0.9966
Caco-2 PermeabilityCaco2+0.5662
P-glycoprotein SubstrateNon-substrate0.8092
P-glycoprotein InhibitorNon-inhibitor0.8094
Non-inhibitor0.9107
Renal Organic Cation TransporterNon-inhibitor0.8348
Distribution
Subcellular localizationMitochondria0.6102
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7253
CYP450 2D6 SubstrateNon-substrate0.8819
CYP450 3A4 SubstrateNon-substrate0.6651
CYP450 1A2 InhibitorNon-inhibitor0.9045
CYP450 2C9 InhibitorNon-inhibitor0.9070
CYP450 2D6 InhibitorNon-inhibitor0.9230
CYP450 2C19 InhibitorNon-inhibitor0.9026
CYP450 3A4 InhibitorNon-inhibitor0.8383
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5977
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9056
Non-inhibitor0.7284
AMES ToxicityNon AMES toxic0.6607
CarcinogensNon-carcinogens0.8743
Fish ToxicityLow FHMT0.6767
Tetrahymena Pyriformis ToxicityLow TPT0.5426
Honey Bee ToxicityLow HBT0.7710
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIV0.6233
Carcinogenicity (Three-class)Non-required0.5163

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.6421LogS
Caco-2 Permeability1.0558LogPapp, cm/s
Rat Acute Toxicity1.7003LD50, mol/kg
Fish Toxicity1.7912pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2125pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link